4-ethyl-2-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 356458
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)CC)C)CC1)CN1CCCC1)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-4-17-13-18(22-15(2)21-17)27-11-7-16(8-12-27)20-24-23-19(25(20)3)14-26-9-5-6-10-26/h13,16H,4-12,14H2,1-3H3
• InChIKey: AGRKTZWJICQDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7901759
• LogD (pH = 7.4): 1.8531243
• Log P: 2.1306689
• 摩尔折射率: 111.0225 cm^3
• 极化性: 40.739693 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.5
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5